N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine

C13H21NO — CID 142256485

IUPACN-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine
SMILESCOC1=CC=CC(CCNC(C)C)=CC1
InChIInChI=1S/C13H21NO/c1-11(2)14-10-9-12-5-4-6-13(15-3)8-7-12/h4-7,11,14H,8-10H2,1-3H3
InChIKeyZQZUMQXOZFNGKS-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine

N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine (PubChem CID 142256485) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine
PubChem CID142256485
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine
SMILESCOC1=CC=CC(CCNC(C)C)=CC1
InChIInChI=1S/C13H21NO/c1-11(2)14-10-9-12-5-4-6-13(15-3)8-7-12/h4-7,11,14H,8-10H2,1-3H3
InChIKeyZQZUMQXOZFNGKS-UHFFFAOYSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine (CID 142256485) is N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine is COC1=CC=CC(CCNC(C)C)=CC1.
What is the InChIKey of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine?
The InChIKey is ZQZUMQXOZFNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-11(2)14-10-9-12-5-4-6-13(15-3)8-7-12/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine?
N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 142256485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).